MMsINC Database Search


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MMsINC code: MMs00343896

Type: Tautomer
Formula: C₁₄H₂₀FN

SMILES:

Fc1ccc(cc1)CNCC1CCCCC1

InChI:

InChI=1/C14H20FN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h6-9,12,16H,1-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0584 kcal/mol

Physical Properties
Molecular Weight: 221.319 g/mol	logS: -3.59473	SlogP: 3.762	Reactive groups: 0

Topological Properties
Globularity: 0.0804162	Sterimol/B1: 2.75662	Sterimol/B2: 2.77985	Sterimol/B3: 4.12619
Sterimol/B4: 5.14971	Sterimol/L: 14.7117

Surface and Volume Properties
Accessible surface: 470.122	Positive charged surface: 331.8	Negative charged surface: 138.322	Volume: 236.875
Hydrophobic surface: 453.925	Hydrophilic surface: 16.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00343895
ASINEX-ZINC04501803